In this paper, we apply the local discontinuous Galerkin (LDG) method to solve the classical Keller-Segel (KS) chemotaxis model. The exact solution of the KS chemotaxis model may exhibit blow-up patterns with certain initial conditions, and is not easy to approximate numerically. Moreover, it has been proved that there exists a definition of free energy of the KS system which dissipates with respect to time. We will construct a consistent numerical energy and prove the energy dissipation with the LDG discretization. Several numerical experiments in one and two space dimensions will be given. Especially, for solutions with blow-up (converge to Dirac delta functions), the densities of KS model are computed to be strictly positive in the numerical experiments and the energies are also numerically observed to be strictly positive and decreasing as are seen in the figures. Therefore, the scheme is stable for the KS model with blow-up solutions.

Poisson equation on point cloud with Dirichlet boundary condition plays important role in many problems. In this paper, we use the volume constraint proposed by Du et.al to handle the Dirichlet boundary condition in the point integral method for Poisson equation on point cloud. We prove that the solution given by volume constraint converges to the true solution as the point cloud converges to the underlying smooth manifold.

We develop numerical methods for solving partial differential equations (PDE) defined on an evolving interface represented by the grid based particle method (GBPM) recently proposed in [S. Leung, H.K. Zhao, A grid based particle method for moving interface problems, J. Comput. Phys. 228 (2009) 77067728]. In particular, we develop implicit time discretization methods for the advectiondiffusion equation where the time step is restricted solely by the advection part of the equation. We also generalize the GBPM to solve high order geometrical flows including surface diffusion and Willmore-type flows. The resulting algorithm can be easily implemented since the method is based on meshless particles quasi-uniformly sampled on the interface. Furthermore, without any computational mesh or triangulation defined on the interface, we do not require remeshing or reparametrization in the case of highly distorted motion

Ligand-receptor binding and unbinding are fundamental biomolecular processes and particularly essential to drug efficacy. Environmental water fluctuations, however, impact the corresponding thermodynamics and kinetics and thereby challenge theoretical descriptions. Here, we devise a holistic, implicit-solvent, multi-method approach to predict the (un)binding kinetics for a generic ligand-pocket model. We use the variational implicit-solvent model (VISM) to calculate the solute-solvent interfacial structures and the corresponding free energies, and combine the VISM with the string method to obtain the minimum energy paths and transition states between the various metastable (“dry” and “wet”) hydration states. The resulting dry-wet transition rates are then used in a spatially-dependent multi-state continuous-time Markov chain Brownian dynamics simulations, and the related Fokker–Planck equation calculations, of the ligand stochastic motion, providing the mean first-passage times for binding and unbinding. We find the hydration transitions to significantly slow down the binding process, in semi-quantitative agreement with existing explicit-water simulations, but significantly accelerate the unbinding process. Moreover, our methods allow the characterization of non-equilibrium hydration states of pocket and ligand during the ligand movement, for which we find substantial memory and hysteresis effects for binding versus unbinding. Our study thus provides a significant step forward towards efficient, physics-based interpretation and predictions of the complex kinetics in realistic ligand-receptor systems.

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